N-[(4-bromothiophen-2-yl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine

C12H15BrN4O2S — CID 66019627

IUPACN-[(4-bromothiophen-2-yl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine
SMILESCCCc1nn(C)c(NCc2cc(Br)cs2)c1[N+](=O)[O-]
InChIInChI=1S/C12H15BrN4O2S/c1-3-4-10-11(17(18)19)12(16(2)15-10)14-6-9-5-8(13)7-20-9/h5,7,14H,3-4,6H2,1-2H3
InChIKeyDQPGIZPSNZMWSW-UHFFFAOYSA-N
MW359.25 g/mol
LogP3.72
Rot. Bonds6

About N-[(4-bromothiophen-2-yl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine

N-[(4-bromothiophen-2-yl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine (PubChem CID 66019627) has the molecular formula C12H15BrN4O2S and a molecular weight of 359.25 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine
PubChem CID66019627
Molecular FormulaC12H15BrN4O2S
Molecular Weight359.25 g/mol
Exact Mass358.01
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine
SMILESCCCc1nn(C)c(NCc2cc(Br)cs2)c1[N+](=O)[O-]
InChIInChI=1S/C12H15BrN4O2S/c1-3-4-10-11(17(18)19)12(16(2)15-10)14-6-9-5-8(13)7-20-9/h5,7,14H,3-4,6H2,1-2H3
InChIKeyDQPGIZPSNZMWSW-UHFFFAOYSA-N
XLogP3.72
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66017042
N-[(2-bromophenyl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66018256
N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine
CID 66016680
2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]ethanol
CID 66017659
1-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,2-diamine
CID 66019067
1-methyl-N-(3-methylbut-2-enyl)-4-nitro-3-propylpyrazol-5-amine
CID 106191284
N,2-dimethyl-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,3-diamine
CID 115302974
N-(2-cyclopropylethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66018276
1-methyl-4-nitro-3-propyl-N-pyrrol-1-ylpyrazol-5-amine
CID 79106780
2-methyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propan-1-ol
CID 66019630
1-methyl-4-nitro-N-[(E)-pent-3-enyl]-3-propylpyrazol-5-amine
CID 113465741
N-[2-(cyclopenten-1-yl)ethyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 106177696

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine (CID 66019627) is N-[(4-bromothiophen-2-yl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine is CCCc1nn(C)c(NCc2cc(Br)cs2)c1[N+](=O)[O-].
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine?
The InChIKey is DQPGIZPSNZMWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O2S/c1-3-4-10-11(17(18)19)12(16(2)15-10)14-6-9-5-8(13)7-20-9/h5,7,14H,3-4,6H2,1-2H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine?
N-[(4-bromothiophen-2-yl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine has a molecular weight of 359.25 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine is sourced from PubChem (CID 66019627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).